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Computationally docked structures of congeneric ligands similar to BDBM4583. This Compound is an exact match to PDB HET ID SR2 in crystal structure 2QLQ, and this crystal structure was used to guide the docking calculations.
Protein 2QLQ
Reference SR2, BDBM4583
DisplayCompoundStructure FileSurflex Score*Ki(nM)IC50(nM)Kd(nM)
BDBM4567 2QLQ-results_4567.mol2 6.7960 340
BDBM4583 2QLQ-results_4583.mol2 7.8692 236
BDBM31826 2QLQ-results_31826.mol2 6.8451 6400
*Higher Surflex scores correspond to higher quality docked structures.
Crystal structure of SR2 from the 2QLQ is used as reference for docking the others.
CSV file for this table; mol2 file for the ligands.
Docked with Surflex v2710. Full input and output files are here.
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